UCSF

ZINC01542002

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 22 No

Popular Name: Fingolimod hydrochloride Fingolimod hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 162359-55-9 , 162359-56-0 , [162359-56-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 5.01 -42.74 5 3 1 68 308.486 12 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.90e-03 g/l DrugBank-approved
Indications immunosuppressive, multiple sclerosis therapeutic KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.39 Binding ≤ 10μM
S1PR5-2-E Sphingosine 1-phosphate Receptor Edg-8 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.34 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 5000 0.34 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 5000 0.34 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5000 0.34 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 5000 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 840 0.39 Binding ≤ 1μM
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 840 0.39 Binding ≤ 10μM
S1PR5_HUMAN Q9H228 Sphingosine 1-phosphate Receptor Edg-8, Human 2100 0.36 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5000 0.34 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5000 0.34 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5000 0.34 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 6.1 0.52 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 5000 0.34 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 5000 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Lysosphingolipid and LPA receptors

Analogs ( Draw Identity 99% 90% 80% 70% )